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PUBCHEM-ZINC03676594

 MMsINC code: MMs03038897
Type: Neutral
Formula: C9H8IN3
SMILES:   Ic1c([nH]nc1N)-c1ccccc1
InChI:   InChI=1/C9H8IN3/c10-7-8(12-13-9(7)11)6-4-2-1-3-5-6/h1-5H,(H3,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.088 g/mol  logS: -3.23976  SlogP: 2.2635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413274  Sterimol/B1: 2.73624  Sterimol/B2: 3.36813  Sterimol/B3: 3.88592
  Sterimol/B4: 4.42658  Sterimol/L: 12.3215 
 
 Surface and Volume Properties
  Accessible surface: 389.136  Positive charged surface: 186.271  Negative charged surface: 202.865  Volume: 188.5
  Hydrophobic surface: 255.776  Hydrophilic surface: 133.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.